Mrv0541 06151309582D          

 28 30  0  0  0  0            999 V2000
   -0.6078    3.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367    3.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6078    4.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367    4.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9458    2.8672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3874    1.5082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7304    3.1221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1720    1.7631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6548    1.8053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    3.1152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    4.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7743    2.0602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3435    2.5701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    2.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9097    1.0206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    5.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4248    0.3532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0601   -0.3142    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0923   -0.1317    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.2426    0.8381    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9128    3.0800    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7347    1.0206    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9897    1.8053    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367    6.0027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6078    6.0027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3831    2.0404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8732    3.6096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1282    2.8250    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  2  0  0  0  0
  7  5  1  0  0  0  0
  8  6  2  0  0  0  0
 10  1  2  0  0  0  0
 10  2  1  0  0  0  0
 11  3  2  0  0  0  0
 11  4  1  0  0  0  0
 12  5  2  0  0  0  0
 12  6  1  0  0  0  0
 13  7  2  0  0  0  0
 13  8  1  0  0  0  0
 14  9  2  0  0  0  0
 14 10  1  0  0  0  0
 15  9  1  0  0  0  0
 16 11  1  0  0  0  0
 17 15  1  0  0  0  0
 18 17  1  0  0  0  0
 19 17  1  0  0  0  0
 20 17  1  0  0  0  0
 22 15  2  0  0  0  0
 23 12  1  0  0  0  0
 23 14  1  0  0  0  0
 23 22  1  0  0  0  0
 24 16  1  0  0  0  0
 25 16  2  0  0  0  0
 28 13  1  0  0  0  0
 28 21  1  0  0  0  0
 28 26  2  0  0  0  0
 28 27  2  0  0  0  0
M  END
> <DATABASE_ID>
DBMET00810

> <DATABASE_NAME>
drugbank

> <SMILES>
NS(=O)(=O)C1=CC=C(C=C1)N1N=C(C=C1C1=CC=C(C=C1)C(O)=O)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C17H12F3N3O4S/c18-17(19,20)15-9-14(10-1-3-11(4-2-10)16(24)25)23(22-15)12-5-7-13(8-6-12)28(21,26)27/h1-9H,(H,24,25)(H2,21,26,27)

> <INCHI_KEY>
WTHNOVFEXONZMI-UHFFFAOYSA-N

> <FORMULA>
C17H12F3N3O4S

> <MOLECULAR_WEIGHT>
411.355

> <EXACT_MASS>
411.050061192

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9993060506541518

> <JCHEM_AVERAGE_POLARIZABILITY>
36.17040848771877

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)-1H-pyrazol-5-yl]benzoic acid

> <ALOGPS_LOGP>
3.24

> <JCHEM_LOGP>
3.1536032929999998

> <ALOGPS_LOGS>
-5.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.601454785028139

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.9754923602676215

> <JCHEM_PKA_STRONGEST_BASIC>
-0.49551687223604673

> <JCHEM_POLAR_SURFACE_AREA>
115.27999999999997

> <JCHEM_REFRACTIVITY>
94.44919999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.20e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET00810

> <NAME>
Carboxycelecoxib

> <UNII>
EQJ1364UKF

$$$$